1-[6-[2-[[4-[1-(ethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C31H30F3N5O4 — CID 59452078

IUPAC1-[6-[2-[[4-[1-(ethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCNC(=O)N1CCC(c2ccc(COc3ccccc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)cc2)CC1
InChIInChI=1S/C31H30F3N5O4/c1-2-35-30(42)38-16-14-22(15-17-38)21-12-10-20(11-13-21)19-43-26-8-4-3-6-23(26)25-7-5-9-27(37-25)39-28(31(32,33)34)24(18-36-39)29(40)41/h3-13,18,22H,2,14-17,19H2,1H3,(H,35,42)(H,40,41)
InChIKeyVTVFWTKAIMYHPD-UHFFFAOYSA-N
MW593.61 g/mol
LogP6.14
Rot. Bonds8

About 1-[6-[2-[[4-[1-(ethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[2-[[4-[1-(ethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 59452078) has the molecular formula C31H30F3N5O4 and a molecular weight of 593.61 g/mol. Its IUPAC name is 1-[6-[2-[[4-[1-(ethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[[4-[1-(ethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID59452078
Molecular FormulaC31H30F3N5O4
Molecular Weight593.61 g/mol
Exact Mass593.22
IUPAC Name1-[6-[2-[[4-[1-(ethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCNC(=O)N1CCC(c2ccc(COc3ccccc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)cc2)CC1
InChIInChI=1S/C31H30F3N5O4/c1-2-35-30(42)38-16-14-22(15-17-38)21-12-10-20(11-13-21)19-43-26-8-4-3-6-23(26)25-7-5-9-27(37-25)39-28(31(32,33)34)24(18-36-39)29(40)41/h3-13,18,22H,2,14-17,19H2,1H3,(H,35,42)(H,40,41)
InChIKeyVTVFWTKAIMYHPD-UHFFFAOYSA-N
XLogP6.14
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.61
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[4-[1-(ethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[[4-[1-(ethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 59452078) is 1-[6-[2-[[4-[1-(ethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[[4-[1-(ethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[[4-[1-(ethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CCNC(=O)N1CCC(c2ccc(COc3ccccc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)cc2)CC1.
What is the InChIKey of 1-[6-[2-[[4-[1-(ethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is VTVFWTKAIMYHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N5O4/c1-2-35-30(42)38-16-14-22(15-17-38)21-12-10-20(11-13-21)19-43-26-8-4-3-6-23(26)25-7-5-9-27(37-25)39-28(31(32,33)34)24(18-36-39)29(40)41/h3-13,18,22H,2,14-17,19H2,1H3,(H,35,42)(H,40,41).
What are the key properties of 1-[6-[2-[[4-[1-(ethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-[[4-[1-(ethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 593.61 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[[4-[1-(ethylcarbamoyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 59452078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).